Publications of IAS-5/INM-9 in 2012
Contribution to a conference proceedings
Hybrid Car-Parrinello Molecular Dynamics / Molecular Mechanics Simulations: A Powerful Tool for the Investigation of Biological Systems
Hierarchical Methods for Dynamics in Complex Molecular Systems
IAS Winter School, JülichJülich, Germany, 5 Mar 2012 - 9 Mar 2012
163 - 181 (2012)
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Journal Article
A Computational Model for Protein Ionization by Electrospray Based on Gas-Phase Basicity
Journal of the American Society for Mass Spectrometry 23(11), 1903 - 1910 (2012) [10.1007/s13361-012-0449-0]
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Journal Article
Advanced Computational Methods in Molecular Medicine
Journal of biomedicine and biotechnology 2012, 1 - 2 (2012) [10.1155/2012/709085]
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Journal Article
Counterion Redistribution upon Binding of a Tat-Protein Mimic to HIV-1 TAR RNA
Journal of chemical theory and computation 8(2), 688 - 694 (2012) [10.1021/ct2005769]
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Journal Article
A small chemical library of 2-aminoimidazole derivatives as BACE-1 inhibitors: Structure-based design, synthesis, and biological evaluation
European journal of medicinal chemistry 48, 206 - 213 (2012) [10.1016/j.ejmech.2011.12.016]
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Journal Article
On the active site of mononuclear B1 metallo β-lactamases: a computational study
Journal of computer aided molecular design 26(4), 425 - 435 (2012) [10.1007/s10822-012-9571-0]
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Journal Article
Insights on the acetylated NF-κB transcription factor complex with DNA from molecular dynamics simulations
Proteins 80(6), 1560 - 1568 (2012) [10.1002/prot.24047]
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Journal Article
Water at hydrophobic interfaces delays proton surface-to-bulk transfer and provides a pathway for lateral proton diffusion
Proceedings of the National Academy of Sciences of the United States of America 109(25), 9744 - 9749 (2012) [10.1073/pnas.1121227109]
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Journal Article
A Novel Approach to the Investigation of Passive Molecular Permeation through Lipid Bilayers from Atomistic Simulations
The journal of physical chemistry <Washington, DC> / B 116(29), 8714 - 8721 (2012) [10.1021/jp301083h]
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Journal Article
Structural Determinants of Cisplatin and Transplatin Binding to the Met-Rich Motif of Ctr1: A Computational Spectroscopy Approach
Journal of chemical theory and computation 8(8), 2912 - 2920 (2012) [10.1021/ct300167m]
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Journal Article
Hybrid Molecular Mechanics/Coarse-Grained Simulations for Structural Prediction of G-Protein Coupled Receptor/Ligand Complexes
PLoS one 7(10), e47332 (2012) [10.1371/journal.pone.0047332]
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Journal Article
Design of human granzyme B variants resistant to serpin B9
Proteins 80(11), 2514 - 2522 (2012) [10.1002/prot.24133]
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Journal Article
Salt effects on water/hydrophobic liquid interfaces: a molecular dynamics study
Journal of physics / Condensed matter 24(12), 124109 - (2012) [10.1088/0953-8984/24/12/124109]
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Journal Article
Corrigendum to “Common Structural Traits across Pathogenic Mutants of the Human Prion Protein and Their Implications for Familial Prion Diseases” [J. Mol. Biol. 411 (2011) 700–712]
Journal of molecular biology 422(1), 157 - (2012) [10.1016/j.jmb.2012.06.007]
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Journal Article
HIV-1 Tat Binding to PCAF Bromodomain: Structural Determinants from Computational Methods
Biology 1(2), 277 - 296 (2012) [10.3390/biology1020277] special issue: "Structural and Molecular Biology of HIV"
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Journal Article
Local Fluctuations and Conformational Transitions in Proteins
Journal of chemical theory and computation 8(11), 4775 - 4785 (2012) [10.1021/ct300610y]
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Book
From Computational Biophysics to Systems Biology (CBSB11) Celebrating Harold Scheragas 90th Birthday
Jülich : Forschungszentrum Jülich GmbH Zentralbibliothek, Verlag, Schriften des Forschungszentrums Jülich. IAS Series 8, V, 251 S. (2012)
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